2-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)-2-isocyanoacetonitrile;4-(4,6-dichloropyrimidin-2-yl)morpholine

C19H19Cl3N8O2 — CID 161152526

IUPAC2-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)-2-isocyanoacetonitrile;4-(4,6-dichloropyrimidin-2-yl)morpholine
SMILESClc1cc(Cl)nc(N2CCOCC2)n1.[C-]#[N+]C(C#N)c1cc(Cl)nc(N2CCOCC2)n1
InChIInChI=1S/C11H10ClN5O.C8H9Cl2N3O/c1-14-9(7-13)8-6-10(12)16-11(15-8)17-2-4-18-5-3-17;9-6-5-7(10)12-8(11-6)13-1-3-14-4-2-13/h6,9H,2-5H2;5H,1-4H2
InChIKeyUOWHQNSYPDVVDY-UHFFFAOYSA-N
MW497.77 g/mol
LogP3.07
Rot. Bonds3

About 2-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)-2-isocyanoacetonitrile;4-(4,6-dichloropyrimidin-2-yl)morpholine

2-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)-2-isocyanoacetonitrile;4-(4,6-dichloropyrimidin-2-yl)morpholine (PubChem CID 161152526) has the molecular formula C19H19Cl3N8O2 and a molecular weight of 497.77 g/mol. Its IUPAC name is 2-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)-2-isocyanoacetonitrile;4-(4,6-dichloropyrimidin-2-yl)morpholine.

Molecular Properties

Compound Name2-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)-2-isocyanoacetonitrile;4-(4,6-dichloropyrimidin-2-yl)morpholine
PubChem CID161152526
Molecular FormulaC19H19Cl3N8O2
Molecular Weight497.77 g/mol
Exact Mass496.07
IUPAC Name2-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)-2-isocyanoacetonitrile;4-(4,6-dichloropyrimidin-2-yl)morpholine
SMILESClc1cc(Cl)nc(N2CCOCC2)n1.[C-]#[N+]C(C#N)c1cc(Cl)nc(N2CCOCC2)n1
InChIInChI=1S/C11H10ClN5O.C8H9Cl2N3O/c1-14-9(7-13)8-6-10(12)16-11(15-8)17-2-4-18-5-3-17;9-6-5-7(10)12-8(11-6)13-1-3-14-4-2-13/h6,9H,2-5H2;5H,1-4H2
InChIKeyUOWHQNSYPDVVDY-UHFFFAOYSA-N
XLogP3.07
TPSA104.65 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.77
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)-2-isocyanoacetonitrile;4-(4,6-dichloropyrimidin-2-yl)morpholine?
The IUPAC name of 2-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)-2-isocyanoacetonitrile;4-(4,6-dichloropyrimidin-2-yl)morpholine (CID 161152526) is 2-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)-2-isocyanoacetonitrile;4-(4,6-dichloropyrimidin-2-yl)morpholine.
What is the SMILES notation for 2-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)-2-isocyanoacetonitrile;4-(4,6-dichloropyrimidin-2-yl)morpholine?
The canonical SMILES for 2-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)-2-isocyanoacetonitrile;4-(4,6-dichloropyrimidin-2-yl)morpholine is Clc1cc(Cl)nc(N2CCOCC2)n1.[C-]#[N+]C(C#N)c1cc(Cl)nc(N2CCOCC2)n1.
What is the InChIKey of 2-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)-2-isocyanoacetonitrile;4-(4,6-dichloropyrimidin-2-yl)morpholine?
The InChIKey is UOWHQNSYPDVVDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN5O.C8H9Cl2N3O/c1-14-9(7-13)8-6-10(12)16-11(15-8)17-2-4-18-5-3-17;9-6-5-7(10)12-8(11-6)13-1-3-14-4-2-13/h6,9H,2-5H2;5H,1-4H2.
What are the key properties of 2-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)-2-isocyanoacetonitrile;4-(4,6-dichloropyrimidin-2-yl)morpholine?
2-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)-2-isocyanoacetonitrile;4-(4,6-dichloropyrimidin-2-yl)morpholine has a molecular weight of 497.77 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)-2-isocyanoacetonitrile;4-(4,6-dichloropyrimidin-2-yl)morpholine is sourced from PubChem (CID 161152526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).